ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C30H38N4O4 — CID 42822730

About ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822730) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42822730
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)C(C)C2)N(C)C(=O)NC1c1cc(C)ccc1C
• InChI: InChI=1S/C30H38N4O4/c1-7-38-29(36)26-25(32(6)30(37)31-27(26)24-16-20(3)8-11-21(24)4)18-33-14-15-34(22(5)17-33)28(35)23-12-9-19(2)10-13-23/h8-13,16,22,27H,7,14-15,17-18H2,1-6H3,(H,31,37)
• InChIKey: XNLCZYDIJUPNCY-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822730) is ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)C(C)C2)N(C)C(=O)NC1c1cc(C)ccc1C.

What is the InChIKey of ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is XNLCZYDIJUPNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-7-38-29(36)26-25(32(6)30(37)31-27(26)24-16-20(3)8-11-21(24)4)18-33-14-15-34(22(5)17-33)28(35)23-12-9-19(2)10-13-23/h8-13,16,22,27H,7,14-15,17-18H2,1-6H3,(H,31,37).

What are the key properties of ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).